4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid

C14H9ClO3S — CID 4565332

IUPAC4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=CC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C14H9ClO3S/c15-13-8-7-12(19-13)11(16)6-3-9-1-4-10(5-2-9)14(17)18/h1-8H,(H,17,18)
InChIKeyMEGRLRHDVAMMGV-UHFFFAOYSA-N
MW292.74 g/mol
LogP4.00
Rot. Bonds4

About 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid

4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 4565332) has the molecular formula C14H9ClO3S and a molecular weight of 292.74 g/mol. Its IUPAC name is 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID4565332
Molecular FormulaC14H9ClO3S
Molecular Weight292.74 g/mol
Exact Mass292.00
IUPAC Name4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=CC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C14H9ClO3S/c15-13-8-7-12(19-13)11(16)6-3-9-1-4-10(5-2-9)14(17)18/h1-8H,(H,17,18)
InChIKeyMEGRLRHDVAMMGV-UHFFFAOYSA-N
XLogP4.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate
CID 3596046
3-[4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 73064985
1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4611657
2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6179798
(E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19556949
(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745
(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8895066
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[(5-chlorothiophene-2-carbonyl)amino]benzoic acid
CID 43091739
4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5227575
(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
CID 5399146

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid (CID 4565332) is 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid is O=C(O)c1ccc(C=CC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is MEGRLRHDVAMMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO3S/c15-13-8-7-12(19-13)11(16)6-3-9-1-4-10(5-2-9)14(17)18/h1-8H,(H,17,18).
What are the key properties of 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid?
4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 292.74 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 4565332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).